Chemical Components in the PDB

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67S : Summary

Code

67S

One-letter code

X

Molecule name

{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
OpenEye OEToolkits 2.0.4 [4-[(3~{R})-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-yl-piperazin-1-yl]-2-methylsulfonyl-phenyl]methanol

Formula

C21 H27 F3 N4 O4 S

Formal charge

0

Molecular weight

488.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(C)c1c(CO)ccc(c1)N2CC(C(C)C)N(CC2)c3nc(C(F)(F)F)c(cn3)CO
SMILES CACTVS 3.385 CC(C)[CH]1CN(CCN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.4 CC(C)C1CN(CCN1c2ncc(c(n2)C(F)(F)F)CO)c3ccc(c(c3)S(=O)(=O)C)CO
Canonical SMILES CACTVS 3.385 CC(C)[C@@H]1CN(CCN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)[C@@H]1CN(CCN1c2ncc(c(n2)C(F)(F)F)CO)c3ccc(c(c3)S(=O)(=O)C)CO

IUPAC InChI

InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1

IUPAC InChI key

FPVIRRAMNBCEDK-KRWDZBQOSA-N
67S

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-15

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned